tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate

C35H37F3N6O3 — CID 72543832

IUPACtert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12
InChIInChI=1S/C35H37F3N6O3/c1-23-9-10-25(20-24(23)12-14-31-41-40-30-8-6-7-17-44(30)31)32(45)39-27-13-11-26(29(21-27)35(36,37)38)22-43-18-15-28(16-19-43)42(5)33(46)47-34(2,3)4/h6-11,13,17,20-21,28H,15-16,18-19,22H2,1-5H3,(H,39,45)
InChIKeyANPQRBHASFPMPX-UHFFFAOYSA-N
MW646.71 g/mol
LogP6.54
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 72543832) has the molecular formula C35H37F3N6O3 and a molecular weight of 646.71 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID72543832
Molecular FormulaC35H37F3N6O3
Molecular Weight646.71 g/mol
Exact Mass646.29
IUPAC Nametert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12
InChIInChI=1S/C35H37F3N6O3/c1-23-9-10-25(20-24(23)12-14-31-41-40-30-8-6-7-17-44(30)31)32(45)39-27-13-11-26(29(21-27)35(36,37)38)22-43-18-15-28(16-19-43)42(5)33(46)47-34(2,3)4/h6-11,13,17,20-21,28H,15-16,18-19,22H2,1-5H3,(H,39,45)
InChIKeyANPQRBHASFPMPX-UHFFFAOYSA-N
XLogP6.54
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72545199
N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72544061
5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-2-carboxamide
CID 123471304
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
CID 161163704
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146476060
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 90222263
N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide
CID 72547161
tert-butyl N-[6-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]carbamate
CID 163276209
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 24826993
3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 71135552
3-[2-[8-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 138564503
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (CID 72543832) is tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2ccccn12.
What is the InChIKey of tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is ANPQRBHASFPMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O3/c1-23-9-10-25(20-24(23)12-14-31-41-40-30-8-6-7-17-44(30)31)32(45)39-27-13-11-26(29(21-27)35(36,37)38)22-43-18-15-28(16-19-43)42(5)33(46)47-34(2,3)4/h6-11,13,17,20-21,28H,15-16,18-19,22H2,1-5H3,(H,39,45).
What are the key properties of tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 646.71 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[[4-[[4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 72543832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).